Summary

IMPPAT Phytochemical identifier: IMPHY016527

Phytochemical name: Benzyl isoamyl ether

Synonymous chemical names:
benzyl isopentyl ether

External chemical identifiers:
CID:31227, ChEMBL:CHEMBL3187882, ZINC:ZINC000001699903, FDASRS:I8034PF326, SureChEMBL:SCHEMBL155702

---

Chemical structure information

SMILES:
CC(CCOCc1ccccc1)C

InChI:
InChI=1S/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChIKey:
RXXCIBALSKQCAE-UHFFFAOYSA-N

DeepSMILES:
CCCCOCcccccc6))))))))))C

Functional groups:
COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzylethers

NP-Likeness score: -0.506

---

Chemical structure download